Characterization of tetragonal phases of SrRu[O.sub.3] under epitaxial strain by density functional theory

Using density functional theory calculations we study the effect of strain on the magnetic and structural properties of tetragonal SrRu[O.sub.3]. All four different oxygen octahedra rotation patterns that are in agreement with tetragonal symmetry are considered and compared with the bulk- like ortho...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2015-03
Main Authors: Herklotz, Andreas, Dorr, Kathrin
Format: Article
Language:English
Subjects:
Chemical properties
Comparative analysis
Density functionals
Epitaxy
Ferromagnetism
Specific gravity
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Summary:Using density functional theory calculations we study the effect of strain on the magnetic and structural properties of tetragonal SrRu[O.sub.3]. All four different oxygen octahedra rotation patterns that are in agreement with tetragonal symmetry are considered and compared with the bulk- like orthorhombic structure. We find that among the tetragonal structures the phase with I4/mcm symmetry is energetically most favorable. This structure is also lower in energy than the orthorhombic phase for compressive and tensile strain larger than -2.1% and +3.8%, respectively. The stability of the magnetic moment is found to be greatly dependent on the octahedra rotation pattern. The magnetic moment of the zero or one-tilt systems is quenched under tensile strain, while ferromagnetic order is preserved in the two or three-tilt systems.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2015-50843-9